2-[6-[cyano(isocyano)methylidene]-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]-2-isocyanoacetonitrile

C60H42N8 — CID 72649480

About 2-[6-[cyano(isocyano)methylidene]-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]-2-isocyanoacetonitrile

2-[6-[cyano(isocyano)methylidene]-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]-2-isocyanoacetonitrile (PubChem CID 72649480) has the molecular formula C60H42N8 and a molecular weight of 875.05 g/mol. Its IUPAC name is 2-[6-[cyano(isocyano)methylidene]-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: 2-[6-[cyano(isocyano)methylidene]-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 72649480
• Molecular Formula: C60H42N8
• Molecular Weight: 875.05 g/mol
• Exact Mass: 874.35
• IUPAC Name: 2-[6-[cyano(isocyano)methylidene]-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]C(C#N)=c1c2c(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)n(CC)c(=C(C#N)[N+]#[C-])c2c(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)n1CC
• InChI: InChI=1S/C60H42N8/c1-5-65-57(43-31-35-47(36-32-43)67(45-23-9-7-10-24-45)53-29-17-21-41-19-13-15-27-49(41)53)55-56(59(65)51(39-61)63-3)58(66(6-2)60(55)52(40-62)64-4)44-33-37-48(38-34-44)68(46-25-11-8-12-26-46)54-30-18-22-42-20-14-16-28-50(42)54/h7-38H,5-6H2,1-2H3
• InChIKey: NQHXRNJCQMJNMS-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 72.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.05
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyano(isocyano)methylidene]-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of 2-[6-[cyano(isocyano)methylidene]-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]-2-isocyanoacetonitrile (CID 72649480) is 2-[6-[cyano(isocyano)methylidene]-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for 2-[6-[cyano(isocyano)methylidene]-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for 2-[6-[cyano(isocyano)methylidene]-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=c1c2c(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)n(CC)c(=C(C#N)[N+]#[C-])c2c(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)n1CC.

What is the InChIKey of 2-[6-[cyano(isocyano)methylidene]-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]-2-isocyanoacetonitrile?

The InChIKey is NQHXRNJCQMJNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N8/c1-5-65-57(43-31-35-47(36-32-43)67(45-23-9-7-10-24-45)53-29-17-21-41-19-13-15-27-49(41)53)55-56(59(65)51(39-61)63-3)58(66(6-2)60(55)52(40-62)64-4)44-33-37-48(38-34-44)68(46-25-11-8-12-26-46)54-30-18-22-42-20-14-16-28-50(42)54/h7-38H,5-6H2,1-2H3.

What are the key properties of 2-[6-[cyano(isocyano)methylidene]-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]-2-isocyanoacetonitrile?

2-[6-[cyano(isocyano)methylidene]-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]-2-isocyanoacetonitrile has a molecular weight of 875.05 g/mol, XLogP of 14.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[cyano(isocyano)methylidene]-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 72649480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).